@MOLECULE 76961652 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 0.4680 -0.6249 -0.6099 O.3 1 noname -0.3459 2 O2 1.2326 0.2158 1.3664 O.3 1 noname -0.3465 3 O3 -0.3749 0.4971 -8.4621 O.3 1 noname -0.3927 4 O4 -1.7831 4.1053 -10.4775 O.3 1 noname -0.3930 5 O5 -0.3157 -2.2061 3.6055 O.3 1 noname -0.3876 6 C1 0.2581 2.3262 -2.6823 C.3 1 noname -0.0236 7 C2 0.5534 1.1611 -3.7235 C.3 1 noname -0.0299 8 C3 -0.2876 1.3902 -5.0117 C.3 1 noname -0.0321 9 C4 0.7344 1.7181 -1.2945 C.3 1 noname -0.0015 10 C5 0.0615 2.8042 -5.6417 C.3 1 noname -0.0324 11 C6 1.0650 0.2301 -1.5846 C.3 1 noname 0.0651 12 C7 -1.1904 3.3295 -6.4724 C.3 1 noname -0.0240 13 C8 0.4145 -0.1370 -2.9263 C.3 1 noname -0.0226 14 C9 1.0501 3.5567 -3.2170 C.3 1 noname -0.0469 15 C10 0.8245 3.8755 -4.7296 C.3 1 noname -0.0491 16 C11 -0.2556 1.5757 -0.0897 C.3 1 noname 0.0160 17 C12 -1.9332 2.1259 -7.2866 C.3 1 noname -0.0071 18 C13 -0.3145 0.3072 -6.1248 C.3 1 noname -0.0233 19 C14 0.0586 0.1742 0.4783 C.3 1 noname 0.1715 20 C15 -1.2116 0.7095 -7.3288 C.3 1 noname 0.0578 21 C16 -1.1981 2.9149 -2.5603 C.3 1 noname -0.0590 22 C17 -0.7264 4.5413 -7.3512 C.3 1 noname -0.0448 23 C18 -2.3724 2.5444 -8.7274 C.3 1 noname -0.0212 24 C19 -2.2407 4.0736 -5.5875 C.3 1 noname -0.0590 25 C20 -0.1757 4.0512 -8.7029 C.3 1 noname -0.0264 26 C21 -0.2521 2.7878 0.8889 C.3 1 noname -0.0570 27 C22 -1.2882 -0.4270 1.0510 C.3 1 noname 0.0045 28 C23 -1.2153 3.2332 -9.5158 C.3 1 noname 0.0545 29 C24 -1.2228 -0.1931 2.5863 C.3 1 noname -0.0170 30 C25 0.0063 -0.8656 3.2650 C.3 1 noname 0.0856 31 C26 1.2765 -0.8494 2.3680 C.3 1 noname 0.0787 32 C27 0.2713 -0.0905 4.5572 C.3 1 noname -0.0338 33 H1 1.6162 1.1418 -4.0303 H 1 noname 0.0312 34 H2 -1.3302 1.3565 -4.6933 H 1 noname 0.0309 35 H3 1.6590 2.2059 -0.9525 H 1 noname 0.0339 36 H4 0.8674 2.6134 -6.3594 H 1 noname 0.0311 37 H5 2.1539 0.0790 -1.6168 H 1 noname 0.0607 38 H6 -0.6417 -0.3562 -2.7701 H 1 noname 0.0296 39 H7 0.8767 -0.9963 -3.4121 H 1 noname 0.0296 40 H8 0.8037 4.4347 -2.6199 H 1 noname 0.0272 41 H9 2.1044 3.2974 -3.1209 H 1 noname 0.0272 42 H10 0.3401 4.8470 -4.8278 H 1 noname 0.0270 43 H11 1.8291 3.9926 -5.1360 H 1 noname 0.0270 44 H12 -1.2899 1.5298 -0.4539 H 1 noname 0.0359 45 H13 -2.8921 1.8935 -6.7999 H 1 noname 0.0335 46 H14 -0.6688 -0.6350 -5.7065 H 1 noname 0.0296 47 H15 0.6732 0.0803 -6.5263 H 1 noname 0.0296 48 H16 -1.9934 -0.0560 -7.4126 H 1 noname 0.0603 49 H17 -1.2109 3.6984 -1.8027 H 1 noname 0.0236 50 H18 -1.8880 2.1211 -2.2739 H 1 noname 0.0236 51 H19 -1.5028 3.3324 -3.5200 H 1 noname 0.0236 52 H20 -1.5702 5.2094 -7.5234 H 1 noname 0.0273 53 H21 0.0294 5.1089 -6.8084 H 1 noname 0.0273 54 H22 -3.2236 3.2225 -8.6652 H 1 noname 0.0297 55 H23 -2.7429 1.6791 -9.2770 H 1 noname 0.0297 56 H24 -3.0700 4.4074 -6.2111 H 1 noname 0.0236 57 H25 -2.6137 3.3962 -4.8192 H 1 noname 0.0236 58 H26 -1.7715 4.9363 -5.1146 H 1 noname 0.0236 59 H27 0.1548 4.9065 -9.2922 H 1 noname 0.0293 60 H28 0.6664 3.3970 -8.4772 H 1 noname 0.0293 61 H29 -0.9651 2.6073 1.6934 H 1 noname 0.0235 62 H30 -0.5346 3.6915 0.3490 H 1 noname 0.0235 63 H31 0.7459 2.9126 1.3091 H 1 noname 0.0235 64 H32 -2.1353 0.1192 0.6360 H 1 noname 0.0322 65 H33 -1.3107 -1.4990 0.8552 H 1 noname 0.0322 66 H34 -0.6645 2.4656 -10.0550 H 1 noname 0.0600 67 H35 -2.1391 -0.5596 3.0490 H 1 noname 0.0298 68 H36 -1.1658 0.8858 2.7310 H 1 noname 0.0298 69 H37 0.3330 1.1746 -8.4771 H 1 noname 0.2104 70 H38 1.3814 -1.8129 1.8693 H 1 noname 0.0597 71 H39 2.1599 -0.7393 2.9969 H 1 noname 0.0597 72 H40 -2.3469 3.5911 -11.0924 H 1 noname 0.2104 73 H41 0.5206 0.9429 4.3164 H 1 noname 0.0260 74 H42 -0.6206 -0.1126 5.1835 H 1 noname 0.0260 75 H43 1.1025 -0.5496 5.0924 H 1 noname 0.0260 76 H44 0.4580 -2.6295 4.0327 H 1 noname 0.2109 @BOND 1 1 11 1 2 19 1 1 3 2 19 1 4 2 31 1 5 20 3 1 6 3 69 1 7 28 4 1 8 4 72 1 9 30 5 1 10 5 76 1 11 6 7 1 12 6 9 1 13 6 14 1 14 6 21 1 15 7 8 1 16 7 13 1 17 7 33 1 18 8 10 1 19 8 18 1 20 8 34 1 21 9 11 1 22 9 16 1 23 9 35 1 24 10 12 1 25 10 15 1 26 10 36 1 27 11 13 1 28 11 37 1 29 12 17 1 30 12 22 1 31 12 24 1 32 13 38 1 33 13 39 1 34 14 15 1 35 14 40 1 36 14 41 1 37 15 42 1 38 15 43 1 39 16 19 1 40 16 26 1 41 16 44 1 42 17 20 1 43 17 23 1 44 17 45 1 45 18 20 1 46 18 46 1 47 18 47 1 48 19 27 1 49 20 48 1 50 21 49 1 51 21 50 1 52 21 51 1 53 22 25 1 54 22 52 1 55 22 53 1 56 23 28 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 24 58 1 62 25 28 1 63 25 59 1 64 25 60 1 65 26 61 1 66 26 62 1 67 26 63 1 68 27 29 1 69 27 64 1 70 27 65 1 71 28 66 1 72 29 30 1 73 29 67 1 74 29 68 1 75 30 31 1 76 30 32 1 77 31 70 1 78 31 71 1 79 32 73 1 80 32 74 1 81 32 75 1 @SUBSTRUCTURE 1 noname 1